CID 492345

Chembl1790296

Structural Information

Molecular Formula
C29H47N7O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C29H47N7O12/c1-6-14(4)23(35-25(43)17(11-21(40)41)32-24(42)16(10-20(38)39)31-15(5)37)27(45)34-22(13(2)3)28(46)36-9-7-8-19(36)26(44)33-18(12-30)29(47)48/h13-14,16-19,22-23H,6-12,30H2,1-5H3,(H,31,37)(H,32,42)(H,33,44)(H,34,45)(H,35,43)(H,38,39)(H,40,41)(H,47,48)/t14-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKey
NTOQTUPDZBKDKB-XMTZKCFKSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-amino-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.32825 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33553 248.5
[M+Na]+ 708.31747 243.4
[M-H]- 684.32097 252.4
[M+NH4]+ 703.36207 249.7
[M+K]+ 724.29141 242.8
[M+H-H2O]+ 668.32551 227.1
[M+HCOO]- 730.32645 250.6
[M+CH3COO]- 744.34210 289.2
[M+Na-2H]- 706.30292 280.6
[M]+ 685.32770 279.9
[M]- 685.32880 279.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.